EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6072057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6072057


InChI Key	VCYXELFOIWRYLA-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	InChI=1S/C23H29NO/c1-2-3-4-5-6-7-8-9-18-25-23-16-14-22(15-17-23)21-12-10-20(19-24)11-13-21/h10-17H,2-9,18H2,1H3

InChI Key

VCYXELFOIWRYLA-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N

InChI

InChI=1S/C23H29NO/c1-2-3-4-5-6-7-8-9-18-25-23-16-14-22(15-17-23)21-12-10-20(19-24)11-13-21/h10-17H,2-9,18H2,1H3

Property Name	Value
Molecular Formula	C23H29N1O1
Molecular Weight	335.22
AlogP	6.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	33.02
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H29N1O1

Molecular Weight

335.22

AlogP

6.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

33.02

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	70247-25-5
NORMAN SUSDAT
PubChem	112405
ChemSpider	100750.0

Resources

Reference

CAS NUMBER

70247-25-5

NORMAN SUSDAT

PubChem

112405

ChemSpider

100750.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

[1,1'-BIPHENYL]-4-CARBONITRILE, 4'-(DECYLOXY)-

Structure

Physicochemical Descriptors

Cross References